Structural and dynamical properties of the Cu46Zr54 alloy incrystalline, amorphous and liquid state: A molecular dynamic study

Abstract

Molecular dynamics simulations for the crystal,amorphous and liquid Cu46Zr54 alloy werecarriedout on asystemwithupto2000particles,usingapairwisepotentialoftheRosato–Guillope–Legrandtype. All simulationsweredoneinthemicrocanonicalensemble,forainitialdensityof5.76g/cm3, at differenttemperatures.Adetailedanalysishasbeenmadebymeansofthepair-correlationfunction, coordinationnumber,angledistribution,diffusioncoefficientandvibrationaldensityofstates.We comparedthemainpeaksoftheamorphousphasewithexperimentaldata,obtainingagoodagreement. The analysisofcoordinationnumberfortheamorphousphaseshowsthatthemainbuildingblockof this phasearedistortedicosahedron.